2-[[4-ethyl-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C11H15N7O3S — CID 4769859

IUPAC2-[[4-ethyl-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(CCn2cc([N+](=O)[O-])cn2)nnc1SCC(N)=O
InChIInChI=1S/C11H15N7O3S/c1-2-17-10(14-15-11(17)22-7-9(12)19)3-4-16-6-8(5-13-16)18(20)21/h5-6H,2-4,7H2,1H3,(H2,12,19)
InChIKeyRUZQFABVLGEMSI-UHFFFAOYSA-N
MW325.35 g/mol
LogP0.22
Rot. Bonds8

About 2-[[4-ethyl-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

2-[[4-ethyl-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4769859) has the molecular formula C11H15N7O3S and a molecular weight of 325.35 g/mol. Its IUPAC name is 2-[[4-ethyl-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID4769859
Molecular FormulaC11H15N7O3S
Molecular Weight325.35 g/mol
Exact Mass325.10
IUPAC Name2-[[4-ethyl-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(CCn2cc([N+](=O)[O-])cn2)nnc1SCC(N)=O
InChIInChI=1S/C11H15N7O3S/c1-2-17-10(14-15-11(17)22-7-9(12)19)3-4-16-6-8(5-13-16)18(20)21/h5-6H,2-4,7H2,1H3,(H2,12,19)
InChIKeyRUZQFABVLGEMSI-UHFFFAOYSA-N
XLogP0.22
TPSA134.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1-methylimidazol-2-yl)sulfanyl-N-(1-methylpyrazol-4-yl)acetamide
CID 47461340
3-Ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 17283958
3-[(4-Nitropyrazol-1-yl)methylsulfanyl]-5-propan-2-yl-4-prop-2-enyl-1,2,4-triazole
CID 17298614
3-cyclopropyl-5-{[(4-nitro-1H-pyrazol-1-yl)methyl]sulfanyl}-4-propyl-4H-1,2,4-triazole
CID 17371606
3-methyl-5-{[(4-nitro-1H-pyrazol-1-yl)methyl]sulfanyl}-4-propyl-4H-1,2,4-triazole
CID 17371608
3-(Methylethyl)-5-[(4-nitropyrazolyl)methylthio]-4-propyl-1,2,4-triazole
CID 17371609
2-({4-ethyl-5-[2-(4-nitro-1H-pyrazol-1-yl)ethyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetohydrazide
CID 19616934
2-[[4-Methyl-5-(1-methyl-4-nitropyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
CID 19619584
2-[[5-(1-Ethyl-4-nitropyrazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
CID 19619585
2-[[4-Methyl-5-[(3-methyl-4-nitropyrazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
CID 19619590
2-[[4-Ethyl-5-(1-methyl-4-nitropyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
CID 19619602
2-[[4-Ethyl-5-(1-ethyl-4-nitropyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
CID 19619603

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[4-ethyl-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4769859) is 2-[[4-ethyl-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[4-ethyl-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[4-ethyl-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(CCn2cc([N+](=O)[O-])cn2)nnc1SCC(N)=O.
What is the InChIKey of 2-[[4-ethyl-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is RUZQFABVLGEMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N7O3S/c1-2-17-10(14-15-11(17)22-7-9(12)19)3-4-16-6-8(5-13-16)18(20)21/h5-6H,2-4,7H2,1H3,(H2,12,19).
What are the key properties of 2-[[4-ethyl-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[4-ethyl-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 325.35 g/mol, XLogP of 0.22, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4769859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).